--- branches/development/src/nonbonded/InteractionManager.cpp 2010/10/02 20:41:53 1504 +++ branches/development/src/nonbonded/InteractionManager.cpp 2010/12/31 18:31:56 1535 @@ -40,14 +40,35 @@ */ #include "nonbonded/InteractionManager.hpp" +#include "UseTheForce/doForces_interface.h" namespace OpenMD { - + + InteractionManager* InteractionManager::_instance = NULL; + SimInfo* InteractionManager::info_ = NULL; bool InteractionManager::initialized_ = false; - ForceField* InteractionManager::forceField_ = NULL; - InteractionManager* InteractionManager::_instance = NULL; + + RealType InteractionManager::rCut_ = 0.0; + RealType InteractionManager::rSwitch_ = 0.0; + RealType InteractionManager::skinThickness_ = 0.0; + RealType InteractionManager::listRadius_ = 0.0; + CutoffMethod InteractionManager::cutoffMethod_ = SHIFTED_FORCE; + SwitchingFunctionType InteractionManager::sft_ = cubic; + RealType InteractionManager::vdwScale_[4] = {0.0, 0.0, 0.0, 0.0}; + RealType InteractionManager::electrostaticScale_[4] = {0.0, 0.0, 0.0, 0.0}; + map InteractionManager::typeMap_; map, set > InteractionManager::interactions_; + + LJ* InteractionManager::lj_ = new LJ(); + GB* InteractionManager::gb_ = new GB(); + Sticky* InteractionManager::sticky_ = new Sticky(); + Morse* InteractionManager::morse_ = new Morse(); + EAM* InteractionManager::eam_ = new EAM(); + SC* InteractionManager::sc_ = new SC(); + Electrostatic* InteractionManager::electrostatic_ = new Electrostatic(); + MAW* InteractionManager::maw_ = new MAW(); + SwitchingFunction* InteractionManager::switcher_ = new SwitchingFunction(); InteractionManager* InteractionManager::Instance() { if (!_instance) { @@ -58,14 +79,8 @@ namespace OpenMD { void InteractionManager::initialize() { - lj_ = new LJ(); - gb_ = new GB(); - sticky_ = new Sticky(); - eam_ = new EAM(); - sc_ = new SC(); - morse_ = new Morse(); - electrostatic_ = new Electrostatic(); - + ForceField* forceField_ = info_->getForceField(); + lj_->setForceField(forceField_); gb_->setForceField(forceField_); sticky_->setForceField(forceField_); @@ -73,7 +88,28 @@ namespace OpenMD { sc_->setForceField(forceField_); morse_->setForceField(forceField_); electrostatic_->setForceField(forceField_); + maw_->setForceField(forceField_); + ForceFieldOptions& fopts = forceField_->getForceFieldOptions(); + + // Force fields can set options on how to scale van der Waals and electrostatic + // interactions for atoms connected via bonds, bends and torsions + // in this case the topological distance between atoms is: + // 0 = the atom itself + // 1 = bonded together + // 2 = connected via a bend + // 3 = connected via a torsion + + vdwScale_[0] = 0.0; + vdwScale_[1] = fopts.getvdw12scale(); + vdwScale_[2] = fopts.getvdw13scale(); + vdwScale_[3] = fopts.getvdw14scale(); + + electrostaticScale_[0] = 0.0; + electrostaticScale_[1] = fopts.getelectrostatic12scale(); + electrostaticScale_[2] = fopts.getelectrostatic13scale(); + electrostaticScale_[3] = fopts.getelectrostatic14scale(); + ForceField::AtomTypeContainer* atomTypes = forceField_->getAtomTypes(); ForceField::AtomTypeContainer::MapTypeIterator i1, i2; AtomType* atype1; @@ -143,80 +179,117 @@ namespace OpenMD { // look for an explicitly-set non-bonded interaction type using the // two atom types. NonBondedInteractionType* nbiType = forceField_->getNonBondedInteractionType(atype1->getName(), atype2->getName()); + + if (nbiType != NULL) { - if (nbiType->isLennardJones()) { - // We found an explicit Lennard-Jones interaction. - // override all other vdw entries for this pair of atom types: - set::iterator it; - for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it) { - InteractionFamily ifam = (*it)->getFamily(); - if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it); + if (nbiType->isLennardJones()) { + // We found an explicit Lennard-Jones interaction. + // override all other vdw entries for this pair of atom types: + set::iterator it; + for (it = interactions_[key].begin(); + it != interactions_[key].end(); ++it) { + InteractionFamily ifam = (*it)->getFamily(); + if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it); + } + interactions_[key].insert(lj_); + vdwExplicit = true; } - interactions_[key].insert(lj_); - vdwExplicit = true; - } - - if (nbiType->isMorse()) { - if (vdwExplicit) { - sprintf( painCave.errMsg, - "InteractionManager::initialize found more than one explicit\n" - "\tvan der Waals interaction for atom types %s - %s\n", - atype1->getName().c_str(), atype2->getName().c_str()); - painCave.severity = OPENMD_ERROR; - painCave.isFatal = 1; - simError(); + + if (nbiType->isMorse()) { + if (vdwExplicit) { + sprintf( painCave.errMsg, + "InteractionManager::initialize found more than one " + "explicit \n" + "\tvan der Waals interaction for atom types %s - %s\n", + atype1->getName().c_str(), atype2->getName().c_str()); + painCave.severity = OPENMD_ERROR; + painCave.isFatal = 1; + simError(); + } + // We found an explicit Morse interaction. + // override all other vdw entries for this pair of atom types: + set::iterator it; + for (it = interactions_[key].begin(); + it != interactions_[key].end(); ++it) { + InteractionFamily ifam = (*it)->getFamily(); + if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it); + } + interactions_[key].insert(morse_); + vdwExplicit = true; } - // We found an explicit Morse interaction. - // override all other vdw entries for this pair of atom types: - set::iterator it; - for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it) { - InteractionFamily ifam = (*it)->getFamily(); - if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it); - } - interactions_[key].insert(morse_); - vdwExplicit = true; - } - - if (nbiType->isEAM()) { - // We found an explicit EAM interaction. - // override all other metallic entries for this pair of atom types: - set::iterator it; - for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it) { - InteractionFamily ifam = (*it)->getFamily(); - if (ifam == METALLIC_FAMILY) interactions_[key].erase(*it); + + if (nbiType->isEAM()) { + // We found an explicit EAM interaction. + // override all other metallic entries for this pair of atom types: + set::iterator it; + for (it = interactions_[key].begin(); + it != interactions_[key].end(); ++it) { + InteractionFamily ifam = (*it)->getFamily(); + if (ifam == METALLIC_FAMILY) interactions_[key].erase(*it); + } + interactions_[key].insert(eam_); + metExplicit = true; } - interactions_[key].insert(eam_); - metExplicit = true; - } - - if (nbiType->isSC()) { - if (metExplicit) { - sprintf( painCave.errMsg, - "InteractionManager::initialize found more than one explicit\n" - "\tmetallic interaction for atom types %s - %s\n", - atype1->getName().c_str(), atype2->getName().c_str()); - painCave.severity = OPENMD_ERROR; - painCave.isFatal = 1; - simError(); + + if (nbiType->isSC()) { + if (metExplicit) { + sprintf( painCave.errMsg, + "InteractionManager::initialize found more than one " + "explicit\n" + "\tmetallic interaction for atom types %s - %s\n", + atype1->getName().c_str(), atype2->getName().c_str()); + painCave.severity = OPENMD_ERROR; + painCave.isFatal = 1; + simError(); + } + // We found an explicit Sutton-Chen interaction. + // override all other metallic entries for this pair of atom types: + set::iterator it; + for (it = interactions_[key].begin(); + it != interactions_[key].end(); ++it) { + InteractionFamily ifam = (*it)->getFamily(); + if (ifam == METALLIC_FAMILY) interactions_[key].erase(*it); + } + interactions_[key].insert(sc_); + metExplicit = true; } - // We found an explicit Sutton-Chen interaction. - // override all other metallic entries for this pair of atom types: - set::iterator it; - for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it) { - InteractionFamily ifam = (*it)->getFamily(); - if (ifam == METALLIC_FAMILY) interactions_[key].erase(*it); - } - interactions_[key].insert(sc_); - metExplicit = true; + + if (nbiType->isMAW()) { + if (vdwExplicit) { + sprintf( painCave.errMsg, + "InteractionManager::initialize found more than one " + "explicit\n" + "\tvan der Waals interaction for atom types %s - %s\n", + atype1->getName().c_str(), atype2->getName().c_str()); + painCave.severity = OPENMD_ERROR; + painCave.isFatal = 1; + simError(); + } + // We found an explicit MAW interaction. + // override all other vdw entries for this pair of atom types: + set::iterator it; + for (it = interactions_[key].begin(); + it != interactions_[key].end(); ++it) { + InteractionFamily ifam = (*it)->getFamily(); + if (ifam == VANDERWAALS_FAMILY) interactions_[key].erase(*it); + } + interactions_[key].insert(maw_); + vdwExplicit = true; + } } } } - // make sure every pair of atom types has a non-bonded interaction: - for (atype1 = atomTypes->beginType(i1); atype1 != NULL; - atype1 = atomTypes->nextType(i1)) { - for (atype2 = atomTypes->beginType(i2); atype2 != NULL; - atype2 = atomTypes->nextType(i2)) { + + // make sure every pair of atom types in this simulation has a + // non-bonded interaction: + + set simTypes = info_->getSimulatedAtomTypes(); + set::iterator it, jt; + for (it = simTypes.begin(); it != simTypes.end(); ++it) { + atype1 = (*it); + for (jt = simTypes.begin(); jt != simTypes.end(); ++jt) { + atype2 = (*jt); key = make_pair(atype1, atype2); if (interactions_[key].size() == 0) { @@ -230,10 +303,192 @@ namespace OpenMD { } } } - } + + setupCutoffs(); + setupSwitching(); + setupNeighborlists(); + notifyFortranSkinThickness(&skinThickness_); + + int ljsp = cutoffMethod_ == SHIFTED_POTENTIAL ? 1 : 0; + int ljsf = cutoffMethod_ == SHIFTED_FORCE ? 1 : 0; + notifyFortranCutoffs(&rCut_, &rSwitch_, &ljsp, &ljsf); + + int isError; + initFortranFF(&isError); + + initialized_ = true; + } - void InteractionManager::do_prepair(int *atid1, int *atid2, RealType *rij, RealType *rho_i_at_j, RealType *rho_j_at_i){ + /** + * setupCutoffs + * + * Sets the values of cutoffRadius and cutoffMethod + * + * cutoffRadius : realType + * If the cutoffRadius was explicitly set, use that value. + * If the cutoffRadius was not explicitly set: + * Are there electrostatic atoms? Use 12.0 Angstroms. + * No electrostatic atoms? Poll the atom types present in the + * simulation for suggested cutoff values (e.g. 2.5 * sigma). + * Use the maximum suggested value that was found. + * + * cutoffMethod : (one of HARD, SWITCHED, SHIFTED_FORCE, SHIFTED_POTENTIAL) + * If cutoffMethod was explicitly set, use that choice. + * If cutoffMethod was not explicitly set, use SHIFTED_FORCE + */ + void InteractionManager::setupCutoffs() { + + Globals* simParams_ = info_->getSimParams(); + + if (simParams_->haveCutoffRadius()) { + rCut_ = simParams_->getCutoffRadius(); + } else { + if (info_->usesElectrostaticAtoms()) { + sprintf(painCave.errMsg, + "InteractionManager::setupCutoffs: No value was set for the cutoffRadius.\n" + "\tOpenMD will use a default value of 12.0 angstroms" + "\tfor the cutoffRadius.\n"); + painCave.isFatal = 0; + painCave.severity = OPENMD_INFO; + simError(); + rCut_ = 12.0; + } else { + RealType thisCut; + set::iterator i; + set atomTypes; + atomTypes = info_->getSimulatedAtomTypes(); + for (i = atomTypes.begin(); i != atomTypes.end(); ++i) { + thisCut = getSuggestedCutoffRadius((*i)); + rCut_ = max(thisCut, rCut_); + } + sprintf(painCave.errMsg, + "InteractionManager::setupCutoffs: No value was set for the cutoffRadius.\n" + "\tOpenMD will use %lf angstroms.\n", + rCut_); + painCave.isFatal = 0; + painCave.severity = OPENMD_INFO; + simError(); + } + } + + map stringToCutoffMethod; + stringToCutoffMethod["HARD"] = HARD; + stringToCutoffMethod["SWITCHED"] = SWITCHED; + stringToCutoffMethod["SHIFTED_POTENTIAL"] = SHIFTED_POTENTIAL; + stringToCutoffMethod["SHIFTED_FORCE"] = SHIFTED_FORCE; + + if (simParams_->haveCutoffMethod()) { + string cutMeth = toUpperCopy(simParams_->getCutoffMethod()); + map::iterator i; + i = stringToCutoffMethod.find(cutMeth); + if (i == stringToCutoffMethod.end()) { + sprintf(painCave.errMsg, + "InteractionManager::setupCutoffs: Could not find chosen cutoffMethod %s\n" + "\tShould be one of: " + "HARD, SWITCHED, SHIFTED_POTENTIAL, or SHIFTED_FORCE\n", + cutMeth.c_str()); + painCave.isFatal = 1; + painCave.severity = OPENMD_ERROR; + simError(); + } else { + cutoffMethod_ = i->second; + } + } else { + sprintf(painCave.errMsg, + "InteractionManager::setupCutoffs: No value was set for the cutoffMethod.\n" + "\tOpenMD will use SHIFTED_FORCE.\n"); + painCave.isFatal = 0; + painCave.severity = OPENMD_INFO; + simError(); + cutoffMethod_ = SHIFTED_FORCE; + } + } + + + /** + * setupSwitching + * + * Sets the values of switchingRadius and + * If the switchingRadius was explicitly set, use that value (but check it) + * If the switchingRadius was not explicitly set: use 0.85 * cutoffRadius_ + */ + void InteractionManager::setupSwitching() { + Globals* simParams_ = info_->getSimParams(); + + if (simParams_->haveSwitchingRadius()) { + rSwitch_ = simParams_->getSwitchingRadius(); + if (rSwitch_ > rCut_) { + sprintf(painCave.errMsg, + "InteractionManager::setupSwitching: switchingRadius (%f) is larger than cutoffRadius(%f)\n", + rSwitch_, rCut_); + painCave.isFatal = 1; + painCave.severity = OPENMD_ERROR; + simError(); + } + } else { + rSwitch_ = 0.85 * rCut_; + sprintf(painCave.errMsg, + "InteractionManager::setupSwitching: No value was set for the switchingRadius.\n" + "\tOpenMD will use a default value of 85 percent of the cutoffRadius.\n" + "\tswitchingRadius = %f. for this simulation\n", rSwitch_); + painCave.isFatal = 0; + painCave.severity = OPENMD_WARNING; + simError(); + } + if (simParams_->haveSwitchingFunctionType()) { + string funcType = simParams_->getSwitchingFunctionType(); + toUpper(funcType); + if (funcType == "CUBIC") { + sft_ = cubic; + } else { + if (funcType == "FIFTH_ORDER_POLYNOMIAL") { + sft_ = fifth_order_poly; + } else { + // throw error + sprintf( painCave.errMsg, + "InteractionManager::setupSwitching : Unknown switchingFunctionType. (Input file specified %s .)\n" + "\tswitchingFunctionType must be one of: " + "\"cubic\" or \"fifth_order_polynomial\".", + funcType.c_str() ); + painCave.isFatal = 1; + painCave.severity = OPENMD_ERROR; + simError(); + } + } + } + } + + /** + * setupNeighborlists + * + * If the skinThickness was explicitly set, use that value (but check it) + * If the skinThickness was not explicitly set: use 1.0 angstroms + */ + void InteractionManager::setupNeighborlists() { + + Globals* simParams_ = info_->getSimParams(); + + if (simParams_->haveSkinThickness()) { + skinThickness_ = simParams_->getSkinThickness(); + } else { + skinThickness_ = 1.0; + sprintf(painCave.errMsg, + "InteractionManager::setupNeighborlists: No value was set for the skinThickness.\n" + "\tOpenMD will use a default value of %f Angstroms\n" + "\tfor this simulation\n", skinThickness_); + painCave.severity = OPENMD_INFO; + painCave.isFatal = 0; + simError(); + } + + listRadius_ = rCut_ + skinThickness_; + + } + + + void InteractionManager::doPrePair(int *atid1, int *atid2, RealType *rij, RealType *rho_i_at_j, RealType *rho_j_at_i){ + if (!initialized_) initialize(); DensityData ddat; @@ -256,7 +511,7 @@ namespace OpenMD { return; } - void InteractionManager::do_preforce(int *atid, RealType *rho, RealType *frho, RealType *dfrhodrho){ + void InteractionManager::doPreForce(int *atid, RealType *rho, RealType *frho, RealType *dfrhodrho){ if (!initialized_) initialize(); @@ -279,7 +534,7 @@ namespace OpenMD { return; } - void InteractionManager::do_pair(int *atid1, int *atid2, RealType *d, RealType *r, RealType *r2, RealType *rcut, RealType *sw, RealType *vdwMult,RealType *electroMult, RealType *pot, RealType *vpair, RealType *f1, RealType *eFrame1, RealType *eFrame2, RealType *A1, RealType *A2, RealType *t1, RealType *t2, RealType *rho1, RealType *rho2, RealType *dfrho1, RealType *dfrho2, RealType *fshift1, RealType *fshift2){ + void InteractionManager::doPair(int *atid1, int *atid2, RealType *d, RealType *r, RealType *r2, RealType *rcut, RealType *sw, int *topoDist, RealType *pot, RealType *vpair, RealType *f1, RealType *eFrame1, RealType *eFrame2, RealType *A1, RealType *A2, RealType *t1, RealType *t2, RealType *rho1, RealType *rho2, RealType *dfrho1, RealType *dfrho2, RealType *fshift1, RealType *fshift2){ if (!initialized_) initialize(); @@ -292,8 +547,8 @@ namespace OpenMD { idat.r2 = *r2; idat.rcut = *rcut; idat.sw = *sw; - idat.vdwMult = *vdwMult; - idat.electroMult = *electroMult; + idat.vdwMult = vdwScale_[*topoDist]; + idat.electroMult = electrostaticScale_[*topoDist]; idat.pot = *pot; idat.vpair = *vpair; idat.f1 = Vector3d(f1); @@ -331,7 +586,7 @@ namespace OpenMD { return; } - void InteractionManager::do_skip_correction(int *atid1, int *atid2, RealType *d, RealType *r, RealType *skippedCharge1, RealType *skippedCharge2, RealType *sw, RealType *electroMult, RealType *pot, RealType *vpair, RealType *f1, RealType *eFrame1, RealType *eFrame2, RealType *t1, RealType *t2){ + void InteractionManager::doSkipCorrection(int *atid1, int *atid2, RealType *d, RealType *r, RealType *skippedCharge1, RealType *skippedCharge2, RealType *sw, RealType *electroMult, RealType *pot, RealType *vpair, RealType *f1, RealType *eFrame1, RealType *eFrame2, RealType *t1, RealType *t2){ if (!initialized_) initialize(); @@ -377,7 +632,7 @@ namespace OpenMD { return; } - void InteractionManager::do_self_correction(int *atid, RealType *eFrame, RealType *skippedCharge, RealType *pot, RealType *t){ + void InteractionManager::doSelfCorrection(int *atid, RealType *eFrame, RealType *skippedCharge, RealType *pot, RealType *t){ if (!initialized_) initialize(); @@ -405,6 +660,44 @@ namespace OpenMD { return; } + + RealType InteractionManager::getSuggestedCutoffRadius(int *atid) { + if (!initialized_) initialize(); + + AtomType* atype = typeMap_[*atid]; + + pair key = make_pair(atype, atype); + set::iterator it; + RealType cutoff = 0.0; + + for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it) + cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(atype, atype)); + return cutoff; + } + + RealType InteractionManager::getSuggestedCutoffRadius(AtomType* atype) { + if (!initialized_) initialize(); + + pair key = make_pair(atype, atype); + set::iterator it; + RealType cutoff = 0.0; + + for (it = interactions_[key].begin(); it != interactions_[key].end(); ++it) + cutoff = max(cutoff, (*it)->getSuggestedCutoffRadius(atype, atype)); + return cutoff; + } + + + void InteractionManager::setSwitch(RealType *rIn, RealType *rOut) { + switcher_->setSwitch(*rIn, *rOut); + } + + void InteractionManager::getSwitch(RealType *r2, RealType *sw, RealType *dswdr, RealType *r, + int *in_switching_region) { + bool isr = switcher_->getSwitch(*r2, *sw, *dswdr, *r); + *in_switching_region = (int)isr; + } + } //end namespace OpenMD extern "C" { @@ -415,60 +708,79 @@ extern "C" { #define fortranDoSkipCorrection FC_FUNC(do_skip_correction, DO_SKIP_CORRECTION) #define fortranDoSelfCorrection FC_FUNC(do_self_correction, DO_SELF_CORRECTION) #define fortranGetCutoff FC_FUNC(get_cutoff, GET_CUTOFF) +#define fortranSetSwitch FC_FUNC(set_switch, SET_SWITCH) +#define fortranGetSwitch FC_FUNC(get_switch, GET_SWITCH) void fortranDoPrePair(int *atid1, int *atid2, RealType *rij, RealType *rho_i_at_j, RealType *rho_j_at_i) { - return OpenMD::InteractionManager::Instance()->do_prepair(atid1, atid2, rij, - rho_i_at_j, - rho_j_at_i); + return OpenMD::InteractionManager::Instance()->doPrePair(atid1, atid2, rij, + rho_i_at_j, + rho_j_at_i); } - void fortranDoPreforce(int *atid, RealType *rho, RealType *frho, + void fortranDoPreForce(int *atid, RealType *rho, RealType *frho, RealType *dfrhodrho) { - return OpenMD::InteractionManager::Instance()->do_preforce(atid, rho, frho, - dfrhodrho); + return OpenMD::InteractionManager::Instance()->doPreForce(atid, rho, frho, + dfrhodrho); } void fortranDoPair(int *atid1, int *atid2, RealType *d, RealType *r, - RealType *r2, RealType *rcut, RealType *sw, - RealType *vdwMult, RealType *electroMult, RealType *pot, - RealType *vpair, RealType *f1, RealType *eFrame1, + RealType *r2, RealType *rcut, RealType *sw, int *topoDist, + RealType *pot, RealType *vpair, RealType *f1, RealType *eFrame1, RealType *eFrame2, RealType *A1, RealType *A2, RealType *t1, RealType *t2, RealType *rho1, RealType *rho2, RealType *dfrho1, RealType *dfrho2, RealType *fshift1, RealType *fshift2){ - return OpenMD::InteractionManager::Instance()->do_pair(atid1, atid2, d, r, r2, rcut, - sw, vdwMult, electroMult, pot, - vpair, f1, eFrame1, eFrame2, - A1, A2, t1, t2, rho1, rho2, - dfrho1, dfrho2, fshift1, fshift2); + return OpenMD::InteractionManager::Instance()->doPair(atid1, atid2, d, r, + r2, rcut, sw, topoDist, + pot, vpair, f1, + eFrame1, eFrame2, + A1, A2, t1, t2, rho1, + rho2, dfrho1, dfrho2, + fshift1, fshift2); } - - void fortranDoSkipCorrection(int *atid1, int *atid2, RealType *d, RealType *r, - RealType *skippedCharge1, RealType *skippedCharge2, - RealType *sw, RealType *electroMult, RealType *pot, + + void fortranDoSkipCorrection(int *atid1, int *atid2, RealType *d, + RealType *r, RealType *skippedCharge1, + RealType *skippedCharge2, RealType *sw, + RealType *electroMult, RealType *pot, RealType *vpair, RealType *f1, RealType *eFrame1, RealType *eFrame2, RealType *t1, RealType *t2){ - return OpenMD::InteractionManager::Instance()->do_skip_correction(atid1, atid2, d, r, - skippedCharge1, - skippedCharge2, - sw, electroMult, pot, - vpair, f1, eFrame1, - eFrame2, t1, t2); + return OpenMD::InteractionManager::Instance()->doSkipCorrection(atid1, + atid2, d, + r, + skippedCharge1, + skippedCharge2, + sw, electroMult, pot, + vpair, f1, eFrame1, + eFrame2, t1, t2); } - + void fortranDoSelfCorrection(int *atid, RealType *eFrame, RealType *skippedCharge, RealType *pot, RealType *t) { - return OpenMD::InteractionManager::Instance()->do_self_correction(atid, eFrame, - skippedCharge, - pot, t); + return OpenMD::InteractionManager::Instance()->doSelfCorrection(atid, + eFrame, + skippedCharge, + pot, t); } - RealType fortranGetCutoff() { - return OpenMD::InteractionManager::Instance()->getCutoff(); + RealType fortranGetCutoff(int *atid) { + return OpenMD::InteractionManager::Instance()->getSuggestedCutoffRadius(atid); } + + void fortranGetSwitch(RealType *r2, RealType *sw, RealType *dswdr, RealType *r, + int *in_switching_region) { + + return OpenMD::InteractionManager::Instance()->getSwitch(r2, sw, dswdr, r, + in_switching_region); + } + + void fortranSetSwitch(RealType *rIn, RealType *rOut) { + return OpenMD::InteractionManager::Instance()->setSwitch(rIn, rOut); + } + }